[(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid

C33H38BrN5O4 — CID 146347512

About [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid

[(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid (PubChem CID 146347512) has the molecular formula C33H38BrN5O4 and a molecular weight of 648.60 g/mol. Its IUPAC name is [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid
• PubChem CID: 146347512
• Molecular Formula: C33H38BrN5O4
• Molecular Weight: 648.60 g/mol
• Exact Mass: 647.21
• IUPAC Name: [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N(C(=O)O)C(C)(C)C)cc2nc(-c3cc4cccc(Br)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H38BrN5O4/c1-33(2,3)39(32(41)42)28-20-11-12-24(28)38(17-20)31(40)21-13-23-29(26(15-21)43-5)36(4)30(35-23)25-14-19-7-6-8-22(34)27(19)37(25)16-18-9-10-18/h6-8,13-15,18,20,24,28H,9-12,16-17H2,1-5H3,(H,41,42)/t20-,24-,28-/m1/s1
• InChIKey: MSUHSMCLWGVZCD-ZQSLEGLSSA-N
• XLogP: 6.76
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid?

The IUPAC name of [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid (CID 146347512) is [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N(C(=O)O)C(C)(C)C)cc2nc(-c3cc4cccc(Br)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid?

The InChIKey is MSUHSMCLWGVZCD-ZQSLEGLSSA-N. The full InChI is InChI=1S/C33H38BrN5O4/c1-33(2,3)39(32(41)42)28-20-11-12-24(28)38(17-20)31(40)21-13-23-29(26(15-21)43-5)36(4)30(35-23)25-14-19-7-6-8-22(34)27(19)37(25)16-18-9-10-18/h6-8,13-15,18,20,24,28H,9-12,16-17H2,1-5H3,(H,41,42)/t20-,24-,28-/m1/s1.

What are the key properties of [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid?

[(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid has a molecular weight of 648.60 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-2-[2-[7-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 146347512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).